2-benzyl-4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one

C19H16Cl2N4O3S — CID 24854684

IUPAC2-benzyl-4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one
SMILESCn1ncc2c1S(=O)(=O)N(Cc1ccccc1)C(=O)N2Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H16Cl2N4O3S/c1-23-18-17(10-22-23)24(12-14-7-8-15(20)9-16(14)21)19(26)25(29(18,27)28)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyNSQYXLVOMFJHLK-UHFFFAOYSA-N
MW451.34 g/mol
LogP4.06
Rot. Bonds4

About 2-benzyl-4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one

2-benzyl-4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one (PubChem CID 24854684) has the molecular formula C19H16Cl2N4O3S and a molecular weight of 451.34 g/mol. Its IUPAC name is 2-benzyl-4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one.

Molecular Properties

Compound Name2-benzyl-4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one
PubChem CID24854684
Molecular FormulaC19H16Cl2N4O3S
Molecular Weight451.34 g/mol
Exact Mass450.03
IUPAC Name2-benzyl-4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one
SMILESCn1ncc2c1S(=O)(=O)N(Cc1ccccc1)C(=O)N2Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H16Cl2N4O3S/c1-23-18-17(10-22-23)24(12-14-7-8-15(20)9-16(14)21)19(26)25(29(18,27)28)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyNSQYXLVOMFJHLK-UHFFFAOYSA-N
XLogP4.06
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one
CID 11717473
4-benzyl-6,8-dichloro-1,1-dioxo-2-(pyridin-4-ylmethyl)-1λ6,2,4-benzothiadiazin-3-one
CID 68662792
2,4-dibenzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 16742589
5-benzyl-3-[(2,4-dichlorophenyl)methyl]imidazolidine-2,4-dione
CID 112774880
4-[(2-chlorophenyl)methyl]-2-[(3-chlorophenyl)methyl]-1,1-dioxopyrrolo[1,2-b][1,2,4,6]thiatriazin-3-one
CID 122187773
6-amino-1-benzyl-5-[(2,4-dichlorophenyl)methyl-methylamino]pyrimidine-2,4-dione
CID 55387279
4-[(3-chlorophenyl)methyl]-2-(2,6-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 16956426
3-[(2,4-dichlorophenyl)methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 4272734
4-benzyl-8-chloro-2-[(3-hydroxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 24998112
(3Z)-1-benzyl-3-[(2,4-dichloroanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46506548
1-[(2,4-dichlorophenyl)methyl]piperidine-2,6-dione
CID 94697420
methyl 2-(2-benzyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl)acetate
CID 95921840

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one?
The IUPAC name of 2-benzyl-4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one (CID 24854684) is 2-benzyl-4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one.
What is the SMILES notation for 2-benzyl-4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one?
The canonical SMILES for 2-benzyl-4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one is Cn1ncc2c1S(=O)(=O)N(Cc1ccccc1)C(=O)N2Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-benzyl-4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one?
The InChIKey is NSQYXLVOMFJHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O3S/c1-23-18-17(10-22-23)24(12-14-7-8-15(20)9-16(14)21)19(26)25(29(18,27)28)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3.
What are the key properties of 2-benzyl-4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one?
2-benzyl-4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one has a molecular weight of 451.34 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one is sourced from PubChem (CID 24854684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).